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Coupled-cluster approach in electronic structure theory of molecules |
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| Authors: | V Kvasnička V Laurinc S Biskupič |
| Institution: | Department of Mathematics, Faculty of Chemistry, Slovak Technical University, 812 37 Bratislava, Czechoslovakia;Department of Physics, Faculty of Chemistry, Slovak Technical University, 812 37 Bratislava, Czechoslovakia;Department of Physical Chemistry, Faculty of Chemistry, Slovak Technical University, 812 37 Bratislava, Czechoslovakia |
| Abstract: | The coupled-cluster approach for the electronic-structure studies of molecular systems is formulated in non-degenerate and quasi-degenerate versions. It provides an efficient method how to construct and calculate simultaneously the diagrammatic perturbation terms of an arbitrary high order and a prescribed form of topology. This allows us to formulate simple procedures for the evaluation of infinite summations of perturbation diagrammatic terms. The theory is illustrated by numerical calculations for simple small molecular systems. |
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